2022-08-02 Thompson/Wang/Wagner Check-in meeting notes

Brainstormed ideas

• Details for what we want:

• LW – A conda installable thing that eats a force field and returns summary stats, and “just works” in vanilla mode

• LW – Should have a plugin interface

• JW – Preprogrammed “datasets” for each “target”, with current standard metrics (but which can be updated and should remain forward-compatible, like new versions can run historical “standard” metrics)

• A Python API that can be extended to a CLI

• Modular design - Workflow should easily be able to dump state to disk between stages

• Some way to specify metrics/targets

  • Electrostatics stuff

    • E fields, ESP grids from recharge

  • Geometry comparison

    • TFD and RMSD, from openff-benchmark

  • Energy comparison

    • RMSE from openff-benchmark

  • Density, Hvap, Dielectric, all the other stuff from openff-evaluator

  • (Optional) ForceBalance objective function

    • (There will be a bunch of knobs and dials for weights and other objective function calculation details)

• For each target, some way to specify datasets:

  • For QC datasets,

    • load a whole dataset verbatim from QCA

    • load a whole dataset from QCA and then applying qcsubmit filters

    • Loading from local files

    • (Optional) Submit calculations to be run (superseding infra from openff-benchmark)

  • For phys prop datasets

    • Read in from csv

    • Read in from pandas

    • Read from remote archive (examples from previous work?)

• For computation backends:

  • Instructions on how to set up evaluator for distributed compute. ideally with a small example case like “get this two-simulation job working on two GPUs and then your environment+config file should be ready to go”. This should be aimed at INTERNAL people so it can be a bit sparse/require some hacking, but it should act like a quick-start guide for a lab joining OpenFF to get evaluator running.

  • A docs link to this page from the openff-benchmarks material showing how to set up QCF for distributed compute in a variety of contexts

  • (something something submit to F@H something something, details forthcoming)